Molecule

ID:74585

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇NO₃
Molecular Mass
211.25758
Exact Mass
211.12084341
Charge
0
InChI
InChI=1S/C11H17NO3/c13-10(12-7-5-6-7)8-3-1-2-4-9(8)11(14)15/h7-9H,1-6H2,(H,12,13)(H,14,15)
InChIKey
NESTZIIAJPVBHN-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCCC1C(=O)O)NC1CC1
Isomeric Smiles
N(C1CC1)C(=O)C1C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.484971
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.05855878
LogD (pH = 7.4)
-1.8259015
Log P
0.995199
Molar Refractivity
54.0159
Polarizability
21.306252
Polar Surface Area
66.4
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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